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{
"id": "mp-985556",
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{
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{
"id": "mp-559331",
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"structure_string": "K8 Mo4 C8 O36\n1.0\n9.015126 0.000000 0.000000\n0.000000 7.192071 0.000000\n0.000000 6.695707 13.967621\nK Mo C O\n8 4 8 36\ndirect\n0.928970 0.513618 0.727104 K\n0.650694 0.787431 0.475847 K\n0.428970 0.486382 0.772896 K\n0.071030 0.486382 0.272896 K\n0.349306 0.212569 0.524153 K\n0.571030 0.513618 0.227104 K\n0.849306 0.787431 0.975847 K\n0.150694 0.212569 0.024153 K\n0.298613 0.908019 0.332301 Mo\n0.201387 0.908019 0.832301 Mo\n0.798613 0.091981 0.167699 Mo\n0.701387 0.091981 0.667699 Mo\n0.714079 0.295978 0.954516 C\n0.214079 0.704022 0.545484 C\n0.785921 0.295978 0.454516 C\n0.431466 0.752333 0.984878 C\n0.068534 0.752333 0.484878 C\n0.568534 0.247667 0.015122 C\n0.285921 0.704022 0.045484 C\n0.931466 0.247667 0.515122 C\n0.463316 0.724830 0.334708 O\n0.764575 0.995450 0.784177 O\n0.536684 0.275170 0.665292 O\n0.912083 0.164637 0.607953 O\n0.705693 0.386776 0.865783 O\n0.677047 0.390883 0.637174 O\n0.445364 0.286327 0.976242 O\n0.412083 0.835363 0.892047 O\n0.264575 0.004550 0.715823 O\n0.963316 0.275170 0.165292 O\n0.708273 0.840532 0.643677 O\n0.554636 0.713673 0.023758 O\n0.794307 0.386776 0.365783 O\n0.322953 0.609117 0.362826 O\n0.735425 0.995450 0.284177 O\n0.166619 0.766708 0.995156 O\n0.058418 0.116362 0.831480 O\n0.587917 0.164637 0.107953 O\n0.941582 0.883638 0.168520 O\n0.333381 0.766708 0.495156 O\n0.054636 0.286327 0.476242 O\n0.833381 0.233292 0.004844 O\n0.208273 0.159468 0.856323 O\n0.945364 0.713673 0.523758 O\n0.822953 0.390883 0.137174 O\n0.087917 0.835363 0.392047 O\n0.036684 0.724830 0.834708 O\n0.291727 0.159468 0.356323 O\n0.235425 0.004550 0.215823 O\n0.558418 0.883638 0.668520 O\n0.205693 0.613224 0.634217 O\n0.294307 0.613224 0.134217 O\n0.441582 0.116362 0.331480 O\n0.666619 0.233292 0.504844 O\n0.791727 0.840532 0.143677 O\n0.177047 0.609117 0.862826 O\n",
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{
"id": "mp-1065583",
"created_at": "2022-09-04T14:41:02.534312Z",
"structure_string": "La2 Se2\n1.0\n2.981337 2.983699 0.000000\n-2.981337 2.983699 0.000000\n0.000000 0.864839 17.130260\nLa Se\n2 2\ndirect\n0.759600 0.759600 0.424547 La\n0.240400 0.240400 0.575453 La\n0.263331 0.263331 0.397540 Se\n0.736669 0.736669 0.602460 Se\n",
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{
"id": "mp-546033",
"created_at": "2022-09-04T14:41:02.541441Z",
"structure_string": "Rb1 Na2 Ni1 O2\n1.0\n-2.323608 2.323608 4.855280\n2.323608 -2.323608 4.855280\n2.323608 2.323608 -4.855280\nRb Na Ni O\n1 2 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Ni\n0.682879 0.682879 0.000000 O\n0.317121 0.317121 0.000000 O\n",
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{
"id": "mp-756726",
"created_at": "2022-09-04T14:41:02.544001Z",
"structure_string": "Mn4 Si4 O14\n1.0\n2.660914 4.194581 -0.000002\n-2.660912 4.194579 0.000000\n-0.000004 -0.000004 12.514162\nMn Si O\n4 4 14\ndirect\n0.042837 0.957164 0.000001 Mn\n0.042778 0.957226 0.500000 Mn\n0.008535 0.923361 0.250001 Mn\n0.076627 0.991454 0.750000 Mn\n0.378783 0.292812 0.132936 Si\n0.378781 0.292819 0.367063 Si\n0.707185 0.621222 0.632935 Si\n0.707186 0.621213 0.867063 Si\n0.237079 0.660964 0.135562 O\n0.237079 0.660968 0.364439 O\n0.339037 0.762920 0.635562 O\n0.339035 0.762920 0.864437 O\n0.279416 0.191733 0.249999 O\n0.808265 0.720584 0.750000 O\n0.828086 0.741862 0.535206 O\n0.828081 0.741856 0.964794 O\n0.258143 0.171918 0.035205 O\n0.258147 0.171924 0.464796 O\n0.847503 0.253103 0.864546 O\n0.847501 0.253108 0.635452 O\n0.746894 0.152497 0.135453 O\n0.746894 0.152500 0.364549 O\n",
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{
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"structure_string": "Al8 Si4 O24\n1.0\n4.638992 0.000000 0.000000\n0.000000 8.583393 0.000000\n0.000000 0.000000 9.171074\nAl Si O\n8 4 24\ndirect\n0.400049 0.917593 0.626353 Al\n0.099951 0.582407 0.126353 Al\n0.599951 0.417593 0.373647 Al\n0.900049 0.082407 0.873647 Al\n0.599951 0.082407 0.373647 Al\n0.900049 0.417593 0.873647 Al\n0.400049 0.582407 0.626353 Al\n0.099951 0.917593 0.126353 Al\n0.897884 0.750000 0.437679 Si\n0.602116 0.750000 0.937679 Si\n0.102116 0.250000 0.562321 Si\n0.397884 0.250000 0.062321 Si\n0.202211 0.750000 0.532045 O\n0.297789 0.750000 0.032045 O\n0.797789 0.250000 0.467955 O\n0.702211 0.250000 0.967955 O\n0.537491 0.750000 0.757788 O\n0.962509 0.750000 0.257788 O\n0.462509 0.250000 0.242212 O\n0.037491 0.250000 0.742212 O\n0.708168 0.904518 0.487027 O\n0.791832 0.595482 0.987027 O\n0.291832 0.404518 0.512973 O\n0.208168 0.095482 0.012973 O\n0.291832 0.095482 0.512973 O\n0.208168 0.404518 0.012973 O\n0.708168 0.595482 0.487027 O\n0.791832 0.904518 0.987027 O\n0.109235 0.953832 0.755991 O\n0.390765 0.546168 0.255991 O\n0.890765 0.453832 0.244009 O\n0.609235 0.046168 0.744009 O\n0.890765 0.046168 0.244009 O\n0.609235 0.453832 0.744009 O\n0.109235 0.546168 0.755991 O\n0.390765 0.953832 0.255991 O\n",
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{
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{
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{
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{
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"structure_string": "Li8 V6 P16 O58\n1.0\n-9.805510 -0.007803 0.010955\n-4.896001 8.473546 0.019247\n0.015861 -0.021854 -14.243573\nLi V P O\n8 6 16 58\ndirect\n0.768759 0.914975 0.560987 Li\n0.916874 0.307504 0.561053 Li\n0.769532 0.326922 0.056955 Li\n0.332353 0.898007 0.055825 Li\n0.323104 0.771428 0.562138 Li\n0.325812 0.337019 0.104533 Li\n0.088459 0.683755 0.439648 Li\n0.972868 0.975583 0.998629 Li\n0.574083 0.429803 0.252882 V\n0.433336 0.565602 0.750449 V\n0.563576 0.002377 0.753343 V\n0.432121 0.997487 0.251834 V\n0.995457 0.572509 0.245212 V\n0.001852 0.434002 0.755815 V\n0.916169 0.779458 0.838988 P\n0.767753 0.916242 0.342479 P\n0.918756 0.318415 0.343488 P\n0.662092 0.668000 0.129895 P\n0.669622 0.667459 0.631575 P\n0.771637 0.313716 0.843821 P\n0.685696 0.227666 0.662615 P\n0.313334 0.913729 0.842223 P\n0.690495 0.086426 0.159357 P\n0.317356 0.768661 0.342004 P\n0.225038 0.687947 0.160095 P\n0.332577 0.336854 0.367456 P\n0.332668 0.334633 0.868787 P\n0.087698 0.680259 0.657038 P\n0.226713 0.087969 0.661952 P\n0.088282 0.222273 0.161791 P\n0.000053 0.752051 0.567233 O\n0.916396 0.751120 0.334908 O\n0.792726 0.003253 0.078777 O\n0.741045 0.912973 0.830260 O\n0.921195 0.617645 0.830135 O\n0.804996 0.672498 0.170801 O\n0.908373 0.476992 0.318317 O\n0.991718 0.213772 0.084284 O\n0.913994 0.342891 0.828119 O\n0.665466 0.820444 0.672928 O\n0.618213 0.903765 0.315906 O\n0.818710 0.522336 0.677880 O\n0.647229 0.666341 0.026158 O\n0.683086 0.664340 0.527225 O\n0.665961 0.515475 0.172816 O\n0.472903 0.910056 0.824772 O\n0.508721 0.816852 0.172502 O\n0.749606 0.339831 0.328659 O\n0.786714 0.198705 0.758611 O\n0.775541 0.231423 0.580437 O\n0.790332 0.231510 0.934842 O\n0.619496 0.469722 0.830213 O\n0.519244 0.666872 0.666277 O\n0.654733 0.262855 0.161492 O\n0.477927 0.618809 0.320295 O\n0.339139 0.915108 0.333775 O\n0.781639 0.016823 0.258018 O\n0.751490 0.991532 0.434909 O\n0.232667 0.993236 0.579029 O\n0.657745 0.084026 0.661963 O\n0.526017 0.380486 0.677931 O\n0.342594 0.745364 0.826935 O\n0.478159 0.341671 0.319816 O\n0.378552 0.525773 0.168210 O\n0.212865 0.791977 0.081094 O\n0.249038 0.757015 0.433123 O\n0.202418 0.784003 0.258311 O\n0.252906 0.661982 0.657781 O\n0.481559 0.183990 0.825612 O\n0.528311 0.093463 0.167486 O\n0.329310 0.480636 0.828300 O\n0.332983 0.325512 0.973357 O\n0.345514 0.326908 0.470801 O\n0.183290 0.486293 0.330736 O\n0.380850 0.093308 0.678619 O\n0.340589 0.185441 0.318426 O\n0.086670 0.653676 0.163189 O\n0.993316 0.797354 0.742703 O\n0.995106 0.799121 0.921859 O\n0.097268 0.521279 0.679489 O\n0.185629 0.329397 0.825784 O\n0.103865 0.371620 0.168289 O\n0.261001 0.078246 0.160361 O\n0.241568 0.981966 0.934592 O\n0.199754 0.014917 0.757717 O\n0.083988 0.258646 0.661343 O\n0.985555 0.255550 0.436277 O\n0.021560 0.198643 0.261191 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5030379117571595,
"density_atomic": 0.07432421479326595,
"volume": 1184.001744852246,
"volume_molar": 8.102528599529354,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.83036985,
"energy_per_atom": -7.611708748295455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.78436985,
"band_gap": 0.7025,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0024668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.464000Z",
"spacegroup": 1
},
{
"id": "mp-761112",
"created_at": "2022-09-04T14:41:02.572093Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n8.227791 0.000000 0.000000\n0.000000 7.027206 0.000000\n0.000000 3.135113 9.215363\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.863009 0.676812 0.661523 Li\n0.363009 0.323188 0.338477 Li\n0.862827 0.676357 0.161730 Li\n0.362827 0.323643 0.838270 Li\n0.499459 0.729291 0.641939 V\n0.999459 0.270709 0.358061 V\n0.500204 0.727288 0.142641 Cr\n0.000204 0.272712 0.857359 Cr\n0.179792 0.521619 0.550375 P\n0.784635 0.086509 0.644886 P\n0.284635 0.913491 0.355114 P\n0.679792 0.478381 0.449625 P\n0.180573 0.522798 0.049566 P\n0.783140 0.084809 0.143001 P\n0.283140 0.915191 0.856999 P\n0.680573 0.477202 0.950434 P\n0.322282 0.853436 0.724505 O\n0.696919 0.885127 0.685033 O\n0.036548 0.481774 0.656666 O\n0.344046 0.504319 0.626889 O\n0.678260 0.605856 0.551512 O\n0.434947 0.917258 0.448331 O\n0.152409 0.753193 0.452769 O\n0.652409 0.246807 0.547231 O\n0.934947 0.082742 0.551669 O\n0.178260 0.394144 0.448488 O\n0.844046 0.495681 0.373111 O\n0.536548 0.518226 0.343334 O\n0.324173 0.852407 0.222954 O\n0.693340 0.883334 0.184225 O\n0.196919 0.114873 0.314967 O\n0.822282 0.146564 0.275495 O\n0.038302 0.481944 0.157048 O\n0.346014 0.509448 0.125633 O\n0.679719 0.606089 0.050581 O\n0.433624 0.917612 0.949278 O\n0.151357 0.754046 0.952799 O\n0.651357 0.245954 0.047201 O\n0.933624 0.082388 0.050722 O\n0.179719 0.393911 0.949419 O\n0.846014 0.490552 0.874367 O\n0.538302 0.518056 0.842952 O\n0.193340 0.116666 0.815775 O\n0.824173 0.147593 0.777046 O\n",
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"elements": [
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],
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"volume": 532.8173808009007,
"volume_molar": 7.292502878539875,
"formula_full": "Li4 V2 Cr2 P8 O28",
"formula_reduced": "Li2VCr(P2O7)2",
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"updated_at": "2021-11-28T01:35:09.490000Z",
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}
]
}